Supplementary material for 'Probing Self-Diffusion of Guest Molecules in a Covalent Organic Framework: Simulation and Experiment'

DOI

This dataset contains input files and results from Grand Canonical Monte Carlo (GCMC) adsorption simulation and Molecular Dynamics (MD) Simulation.

All data is presented in a jupyter notebook and for a fast overview without executing the notebook also as PDF-file. Furthermore the dataset contains the modified cif files of COF PI-3, including partial charges obtained with DDEC method (input_files/frameworks). Force field and input files for the RASPA and GROMACS codes are available in data/input_files/.

We recommend viewing the data by choosing the option "Tree".

Identifier
DOI https://doi.org/10.18419/darus-3269
Related Identifier IsCitedBy https://doi.org/10.1021/acsnano.3c12167
Metadata Access https://darus.uni-stuttgart.de/oai?verb=GetRecord&metadataPrefix=oai_datacite&identifier=doi:10.18419/darus-3269
Provenance
Creator Grunenberg, Lars ORCID logo; Kessler, Christopher ORCID logo; Teh, Tiong Wei ORCID logo; Schuldt, Robin ORCID logo; Heck, Fabian ORCID logo; Kästner, Johannes ORCID logo; Gross, Joachim (ORCID: 0000-0001-8632-357X); Hansen, Niels ORCID logo; Lotsch, Bettina V. (ORCID: 0000-0002-3094-303X)
Publisher DaRUS
Contributor Hansen, Niels
Publication Year 2024
Funding Reference DFG 358283783 - SFB 1333 ; DFG EXC 2075 - 390740016 ; DFG EXC 2089 - 390776260 ; Max Planck Society ; Stuttgart Center for Simulation Science (SimTech) ; DFG INST 37/935-1 FUGG
Rights CC BY 4.0; info:eu-repo/semantics/openAccess; http://creativecommons.org/licenses/by/4.0
OpenAccess true
Contact Hansen, Niels (University of Stuttgart)
Representation
Resource Type Dataset
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Version 1.0
Discipline Chemistry; Construction Engineering and Architecture; Engineering; Engineering Sciences; Natural Sciences; Physics